Why doesn't gaussian formchk work?

09 March 2021 2 4K Report

Hello everybody,

I am working on chloroacetamide complex optimization and I'm having trouble with formatting the checkpoint file. The computation went as expected, but I'm getting an error when I run formchk command.

Input file:

%chk=b3lyp_03

%nproc=4

# B3LYP/cc-pVDZ opt int=SuperFine Counterpoise=2!Optimalizace, counterpoise

Komplex konformace 5b s Br!Základní struktura z optimalizace 5b/b3lyp_07

-1,1 0,1 -1,1

F1(Fragment=1) -1.30705 3.47688 -0.69825

C1(Fragment=1) -2.13684 2.67515 0.00050

C2(Fragment=1) -1.68797 1.23296 -0.03385

C3(Fragment=1) -0.31737 0.95736 -0.02294

C4(Fragment=1) 0.11041 -0.37920 -0.01477

C5(Fragment=1) -0.84043 -1.41300 -0.02191

C6(Fragment=1) -2.20108 -1.11465 -0.03322

C7(Fragment=1) -2.63924 0.21264 -0.04621

C8(Fragment=1) -3.21357 -2.23258 0.00149

F2(Fragment=1) -2.70101 -3.39342 -0.46645

F3(Fragment=1) -3.64315 -2.47254 1.26098

F4(Fragment=1) -4.30496 -1.94216 -0.73674

N1(Fragment=1) 1.47016 -0.75199 -0.01047

C9(Fragment=1) 2.57392 0.07123 -0.00477

C10(Fragment=1) 3.89596 -0.72894 0.00232

Cl1(Fragment=1) 4.83172 -0.34311 -1.48065

Cl2(Fragment=1) 4.81553 -0.34341 1.49544

O1(Fragment=1) 2.54989 1.28284 -0.00509

F5(Fragment=1) -2.17005 3.14902 1.26649

F6(Fragment=1) -3.37807 2.82710 -0.51045

H1(Fragment=1) 0.41547 1.75940 -0.02883

H2(Fragment=1) -0.54672 -2.36888 -0.02662

H3(Fragment=1) -3.70240 0.44544 -0.07437

H4(Fragment=1) 1.64188 -1.75064 -0.00853

H5(Fragment=1) 3.74739 -1.81511 0.00137

Br1(Fragment=2) 1.95484 -3.88538 -0.07182

Error:

GetFrg NYI.

Error termination via Lnk1e at Tue Mar 9 15:55:24 2021.

Segmentation fault (core dumped)

Any help appreciated.

Petr Myslík

Cephas Amoah

Hi Petr,

The problem is not from you, I guess you are using different Gaussian softwares from different machines.

So try and generate the .fchk file of your .chk file on the same machine which did the calculation, then copy it (the .fchk) to the machine you are visualizing on, it should work fine.

If you are working on a cluster you may want to first use module load gaussian/... followed by formchk name.chk.

I hope it helps and any one who might encounter same issue.

Thank you.

Buşra Baş

Hello,

I have a similar problem. I have done all my calculations with g16 and I'm trying to format my chk file in order to visualize my orbitals. But gaussian can not format my chk file or I'm not able to open any chk file via GausView06. Do you have any idea about what causes it? Cephas Amoah Petr Myslík

thanks for your answer,

Busra

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